# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/3ba1fb10-6b23-46a1-a487-946f9e5d912f/download)

## Creator

[Atsushi Togo](https://orcid.org/0000-0001-8393-9766)

## Rights

Creative Commons Attribution 4.0 International[Creative Commons BY Attribution 4.0 International](https://creativecommons.org/licenses/by/4.0/)

## Other metadata

[Ab-initio phonon calculation for Li2CrCl4 / C2/c (15) / materials id 29582](https://mdr.nims.go.jp/datasets/43576012-0637-4292-a23d-d2c78df39fcc)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     3     1     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  32</c><c>Li</c><c>      7.01000000</c><c>      3.00000000</c><c>  PAW_PBE Li_sv 10Sep2004               </c></rc>    <rc><c>  64</c><c>Cl</c><c>     35.45300000</c><c>      7.00000000</c><c>  PAW_PBE Cl 06Sep2000                  </c></rc>    <rc><c>  16</c><c>Cr</c><c>     51.99600000</c><c>     12.00000000</c><c>  PAW_PBE Cr_pv 02Aug2007               </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 648.744200     EDIFF = 1.000000e-08    EDIFFG = -1.000000e-08    ISMEAR = 0     SIGMA = 1.000000e-02     IALGO = 38     LREAL = .FALSE.   ADDGRID = .TRUE.     LWAVE = .FALSE.    LCHARG = .FALSE.      NPAR = 4vasp-settings/POSCAR-unitcell Li Cl Cr   1.0     9.6939968299999997    0.0000000000000000   -0.5672485000000000     0.0000000000000000   10.6370745899999992    0.0000000000000000    -4.9554106200000003    0.0000000000000000    5.1581724500000004 Li Cl Cr   8  16   4Direct   0.0000000000000000  0.8849913700000001  0.7500000000000000   0.0000000000000000  0.1150086300000000  0.2500000000000000   0.0000000000000000  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.5000000000000000  0.5000000000000000   0.5000000000000000  0.3849913700000000  0.7500000000000000   0.5000000000000000  0.6150086299999999  0.2500000000000000   0.5000000000000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.0000000000000000  0.5000000000000000   0.7549782400000000  0.4711248800000000  0.5056100100000001   0.0010893300000000  0.2551815300000000  0.5141362400000000   0.9989106700000000  0.2551815300000000  0.9858637600000000   0.9989106700000000  0.7448184700000000  0.4858637600000000   0.0010893300000000  0.7448184700000000  0.0141362400000000   0.2450217600000000  0.5288751199999999  0.4943899900000000   0.7549782400000000  0.5288751199999999  0.0056100100000000   0.2450217600000000  0.4711248800000000  0.9943899899999999   0.2549782400000000  0.9711248800000000  0.5056100100000001   0.5010893300000000  0.7551815300000000  0.5141362400000000   0.4989106700000000  0.7551815300000000  0.9858637600000000   0.4989106700000000  0.2448184700000000  0.4858637600000000   0.5010893300000000  0.2448184700000000  0.0141362400000000   0.7450217600000000  0.0288751200000000  0.4943899900000000   0.2549782400000000  0.0288751200000000  0.0056100100000000   0.7450217600000000  0.9711248800000000  0.9943899899999999   0.2500000000000000  0.7500000000000000  0.5000000000000000   0.7500000000000000  0.7500000000000000  0.0000000000000000   0.7500000000000000  0.2500000000000000  0.5000000000000000   0.2500000000000000  0.2500000000000000  0.0000000000000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 648.744200     EDIFF = 1.000000e-08    ISMEAR = 0     SIGMA = 1.000000e-02     IALGO = 38     LREAL = .FALSE.   ADDGRID = .TRUE.     LWAVE = .FALSE.    LCHARG = .FALSE.      NPAR = 4vasp-settings/KPOINTS-relaxAutomatic mesh0Gamma     3     2     3 0.000 0.000 0.000